My Summer Secondment at FZJ: Exploring Cation-Pi Interactions in Glycine Receptor - a blogpost by ESR11 Hryhory Sinenka

Hi everyone! It's time for my ALLODD blogpost :)

This past July and August, I had the exciting opportunity to work at Forschungszentrum Jülich (FZJ) as part of my secondment with ALLODD.

During my time there, I focused on QM/MM simulations of the glycine receptor to better characterise cation-pi interactions, a key element in understanding receptor behaviour and function.

The experience was immensely enriching — both scientifically and personally. The team at FZJ was welcoming and collaborative, creating an atmosphere conducive to deep exploration of computational methods. Especially, my interactions with Davide Mandelli and Emiliano Ippoliti were and continue to be extremely fruitful. The site itself is impressive, blending cutting-edge technology with beautiful surroundings, making it an ideal place for research.

An important focus of my work was to implement dispersion corrections in the simulations. Dispersion forces play a crucial role in accurately describing cation-pi interactions, and incorporating these corrections is vital for achieving realistic and reliable results. However, as any QM/MM practitioner knows, these simulations come with a trade-off: they are computationally expensive and slow, giving the speeds of several ps/day on modern computational clusters. This is especially true when trying to achieve the level of precision necessary for complex biological systems like the glycine receptor.

Despite the challenges, the secondment was a fantastic opportunity to refine my skills and contribute to a deeper understanding of molecular interactions. We still continue this endeavour and hope for important results coming from it.